1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine

C13H17Br2NO — CID 81473942

IUPAC1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
SMILESCNC(c1cc(Br)c(C)cc1Br)C1CCOC1
InChIInChI=1S/C13H17Br2NO/c1-8-5-12(15)10(6-11(8)14)13(16-2)9-3-4-17-7-9/h5-6,9,13,16H,3-4,7H2,1-2H3
InChIKeyUZLHEPMUMPMMTH-UHFFFAOYSA-N
MW363.09 g/mol
LogP3.82
Rot. Bonds3

About 1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine

1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine (PubChem CID 81473942) has the molecular formula C13H17Br2NO and a molecular weight of 363.09 g/mol. Its IUPAC name is 1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine.

Molecular Properties

Compound Name1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
PubChem CID81473942
Molecular FormulaC13H17Br2NO
Molecular Weight363.09 g/mol
Exact Mass360.97
IUPAC Name1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
SMILESCNC(c1cc(Br)c(C)cc1Br)C1CCOC1
InChIInChI=1S/C13H17Br2NO/c1-8-5-12(15)10(6-11(8)14)13(16-2)9-3-4-17-7-9/h5-6,9,13,16H,3-4,7H2,1-2H3
InChIKeyUZLHEPMUMPMMTH-UHFFFAOYSA-N
XLogP3.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.09
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 61276605
N-[(2,5-dibromo-4-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 81473120
1-(2-bromo-4-methoxyphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 61276590
1-(5-chloro-2-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 115856559
1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine
CID 81474158
4-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane
CID 81474108
1-(4-bromonaphthalen-1-yl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 79597072
1-(3-bromo-5-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 115856457
1-(2-bromo-3-methylphenyl)-N-methyl-1-(oxan-3-yl)methanamine
CID 114024257
1-(3,4-dimethylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 61271037
1-(4-fluoro-3,5-dimethylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 65298857
N-methyl-1-(2-methylfuran-3-yl)-1-(oxolan-3-yl)methanamine
CID 104789944

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine?
The IUPAC name of 1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine (CID 81473942) is 1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine.
What is the SMILES notation for 1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine?
The canonical SMILES for 1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine is CNC(c1cc(Br)c(C)cc1Br)C1CCOC1.
What is the InChIKey of 1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine?
The InChIKey is UZLHEPMUMPMMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO/c1-8-5-12(15)10(6-11(8)14)13(16-2)9-3-4-17-7-9/h5-6,9,13,16H,3-4,7H2,1-2H3.
What are the key properties of 1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine?
1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine has a molecular weight of 363.09 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine is sourced from PubChem (CID 81473942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).